2-methyl-4-(1-methylpyrazol-4-yl)isoquinolin-1-one

C14H13N3O — CID 118022266

IUPAC2-methyl-4-(1-methylpyrazol-4-yl)isoquinolin-1-one
SMILESCn1cc(-c2cn(C)c(=O)c3ccccc23)cn1
InChIInChI=1S/C14H13N3O/c1-16-9-13(10-7-15-17(2)8-10)11-5-3-4-6-12(11)14(16)18/h3-9H,1-2H3
InChIKeyPELCLDYRTUKFAD-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.94
Rot. Bonds1

About 2-methyl-4-(1-methylpyrazol-4-yl)isoquinolin-1-one

2-methyl-4-(1-methylpyrazol-4-yl)isoquinolin-1-one (PubChem CID 118022266) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 2-methyl-4-(1-methylpyrazol-4-yl)isoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-4-(1-methylpyrazol-4-yl)isoquinolin-1-one
PubChem CID118022266
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name2-methyl-4-(1-methylpyrazol-4-yl)isoquinolin-1-one
SMILESCn1cc(-c2cn(C)c(=O)c3ccccc23)cn1
InChIInChI=1S/C14H13N3O/c1-16-9-13(10-7-15-17(2)8-10)11-5-3-4-6-12(11)14(16)18/h3-9H,1-2H3
InChIKeyPELCLDYRTUKFAD-UHFFFAOYSA-N
XLogP1.94
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The IUPAC name of 2-methyl-4-(1-methylpyrazol-4-yl)isoquinolin-1-one (CID 118022266) is 2-methyl-4-(1-methylpyrazol-4-yl)isoquinolin-1-one.
What is the SMILES notation for 2-methyl-4-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The canonical SMILES for 2-methyl-4-(1-methylpyrazol-4-yl)isoquinolin-1-one is Cn1cc(-c2cn(C)c(=O)c3ccccc23)cn1.
What is the InChIKey of 2-methyl-4-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The InChIKey is PELCLDYRTUKFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c1-16-9-13(10-7-15-17(2)8-10)11-5-3-4-6-12(11)14(16)18/h3-9H,1-2H3.
What are the key properties of 2-methyl-4-(1-methylpyrazol-4-yl)isoquinolin-1-one?
2-methyl-4-(1-methylpyrazol-4-yl)isoquinolin-1-one has a molecular weight of 239.28 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1-methylpyrazol-4-yl)isoquinolin-1-one is sourced from PubChem (CID 118022266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).